Information card for entry 4310629

Structure parameters

• Formula: C32 H20 Cu N6
• Calculated formula: C32 H20 Cu N6
• SMILES: [Cu]12([n]3cccc3=C(c3n1ccc3)c1ccc(cc1)C#N)[n]1cccc1=C(c1n2ccc1)c1ccc(cc1)C#N
• Title of publication: Heteroleptic Copper Dipyrromethene Complexes: Synthesis, Structure, and Coordination Polymers
• Authors of publication: Sara R. Halper; Mitchell R. Malachowski; Heather M. Delaney; Seth M. Cohen
• Journal of publication: Inorganic Chemistry
• Year of publication: 2004
• Journal volume: 43
• Pages of publication: 1242 - 1249
• a: 11.9165 ± 0.0012 Å
• b: 16.0218 ± 0.0017 Å
• c: 12.9956 ± 0.0014 Å
• α: 90°
• β: 91.223 ± 0.002°
• γ: 90°
• Cell volume: 2480.6 ± 0.5 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0798
• Residual factor for significantly intense reflections: 0.0565
• Weighted residual factors for significantly intense reflections: 0.1111
• Weighted residual factors for all reflections included in the refinement: 0.1181
• Goodness-of-fit parameter for all reflections included in the refinement: 1.138
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No